beta-lactam-B142
In the structure the beta-lactam ring is described as open
General
Type : Piperazine,beta-Lactam,Benzoate
Chemical_Nomenclature : methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate
Canonical SMILES : CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br
InChI : InChI=1S\/C27H32BrN3O5\/c1-4-27(5-2,18-32)26(35)29-23-15-20(14-21(16-23)25(34)36-3)24(33)31-12-10-30(11-13-31)17-19-6-8-22(28)9-7-19\/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H,29,35)
InChIKey : DFOATAYHEDCOCM-UHFFFAOYSA-N
Other name(s) : 2YI
MW : 558.46
Formula : C27H32BrN3O5
CAS_number :
PubChem : 156022734
UniChem : DFOATAYHEDCOCM-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : beta-lactam-B142 ligand of proteins in family: DPP4N_Peptidase_S9
Stucture : 7OR4 Crystal structure of DPP8 in complex with a b-lactam based inhibitor, B142
Protein : human-DPP8
References (1)
| Title : Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9 - Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| Author(s) : Carvalho LAR , Ross B , Fehr L , Bolgi O , Wohrle S , Lum KM , Podlesainski D , Vieira AC , Kiefersauer R , Felix R , Rodrigues T , Lucas SD , Gross O , Geiss-Friedlander R , Cravatt BF , Huber R , Kaiser M , Moreira R |
| Ref : Angew Chem Int Ed Engl , : , 2022 |
| Abstract : Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| ESTHER : Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| PubMedSearch : Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| PubMedID: 36089535 |
| Gene_locus related to this paper: human-DPP8 , human-DPP9 |